ChemSpider 2D Image | Zuclopenthixol acetate | C24H27ClN2O2S

Zuclopenthixol acetate

  • Molecular FormulaC24H27ClN2O2S
  • Average mass443.001 Da
  • Monoisotopic mass442.148163 Da
  • ChemSpider ID4941264
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperazineethanol, 4-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-, acetate (ester) [ACD/Index Name]
2-{4-[(3Z)-3-(2-Chlor-9H-thioxanthen-9-yliden)propyl]-1-piperazinyl}ethyl-acetat [German] [ACD/IUPAC Name]
2-{4-[(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]-1-piperazinyl}ethyl acetate [ACD/IUPAC Name]
288-415-5 [EINECS]
85721-05-7 [RN]
Acétate de 2-{4-[(3Z)-3-(2-chloro-9H-thioxanthén-9-ylidène)propyl]-1-pipérazinyl}éthyle [French] [ACD/IUPAC Name]
Zuclopenthixol acetate
(Z)-2-(4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)piperazin-1-yl)ethyl acetate
(Z)-4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)piperazine-1-ethyl acetate
(Z)-4-[3-(2-CHLORO-9H-THIOXANTHEN-9-YLIDENE)PROPYL]PIPERAZINE-1-ETHYL ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

349S2ZHF05 [DBID]
UNII:349S2ZHF05 [DBID]
UNII-349S2ZHF05 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 587.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.2±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 98.21
ACD/KOC (pH 5.5): 319.17
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2723.95
ACD/KOC (pH 7.4): 8852.04
Polar Surface Area: 58 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 349.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-011  (Modified Grain method)
    Subcooled liquid VP: 7.36E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7035
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8052 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -11.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1889
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6776  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0960
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2879
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.81E-007 Pa (7.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 414.8051 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.566 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.295830 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.072 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.3E+006
      Log Koc:  6.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.094  days   
  Kb Half-Life at pH 7:       1.371  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.247 (BCF = 1768)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.007E+010  hours   (8.363E+008 days)
    Half-Life from Model Lake : 2.189E+011  hours   (9.123E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51e-005       0.255        1000       
   Water     2.68            4.32e+003    1000       
   Soil      80              8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.78e+003 hr




                    

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